6-N-[3-methyl-4-[2-methyl-4-(3-methyl-N-[18-(3-methyl-N-(3-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)phenyl]phenyl]-18-N-(3-methylphenyl)-6-N,18-N-bis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine

C96H74N4O2 — CID 146526365

IUPAC6-N-[3-methyl-4-[2-methyl-4-(3-methyl-N-[18-(3-methyl-N-(3-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)phenyl]phenyl]-18-N-(3-methylphenyl)-6-N,18-N-bis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine
SMILESCc1ccc(N(c2cccc(C)c2)c2ccc3c(ccc4oc5ccc6cc(N(c7ccc(C)cc7)c7ccc(-c8ccc(N(c9cccc(C)c9)c9ccc%10c(ccc%11oc%12ccc%13cc(N(c%14cccc(C)c%14)c%14cccc(C)c%14)ccc%13c%12c%11%10)c9)cc8C)c(C)c7)ccc6c5c43)c2)cc1
InChIInChI=1S/C96H74N4O2/c1-59-21-29-71(30-22-59)97(73-17-9-13-61(3)49-73)79-35-41-85-67(55-79)25-45-89-93(85)94-86-42-36-80(56-68(86)26-46-90(94)101-89)98(72-31-23-60(2)24-32-72)77-33-39-83(65(7)53-77)84-40-34-78(54-66(84)8)100(76-20-12-16-64(6)52-76)82-38-44-88-70(58-82)28-48-92-96(88)95-87-43-37-81(57-69(87)27-47-91(95)102-92)99(74-18-10-14-62(4)50-74)75-19-11-15-63(5)51-75/h9-58H,1-8H3
InChIKeyCFPOWNVFBKQDJW-UHFFFAOYSA-N
MW1315.67 g/mol
LogP28.11
Rot. Bonds13

About 6-N-[3-methyl-4-[2-methyl-4-(3-methyl-N-[18-(3-methyl-N-(3-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)phenyl]phenyl]-18-N-(3-methylphenyl)-6-N,18-N-bis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine

6-N-[3-methyl-4-[2-methyl-4-(3-methyl-N-[18-(3-methyl-N-(3-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)phenyl]phenyl]-18-N-(3-methylphenyl)-6-N,18-N-bis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine (PubChem CID 146526365) has the molecular formula C96H74N4O2 and a molecular weight of 1315.67 g/mol. Its IUPAC name is 6-N-[3-methyl-4-[2-methyl-4-(3-methyl-N-[18-(3-methyl-N-(3-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)phenyl]phenyl]-18-N-(3-methylphenyl)-6-N,18-N-bis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine.

Molecular Properties

Compound Name6-N-[3-methyl-4-[2-methyl-4-(3-methyl-N-[18-(3-methyl-N-(3-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)phenyl]phenyl]-18-N-(3-methylphenyl)-6-N,18-N-bis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine
PubChem CID146526365
Molecular FormulaC96H74N4O2
Molecular Weight1315.67 g/mol
Exact Mass1314.58
IUPAC Name6-N-[3-methyl-4-[2-methyl-4-(3-methyl-N-[18-(3-methyl-N-(3-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)phenyl]phenyl]-18-N-(3-methylphenyl)-6-N,18-N-bis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine
SMILESCc1ccc(N(c2cccc(C)c2)c2ccc3c(ccc4oc5ccc6cc(N(c7ccc(C)cc7)c7ccc(-c8ccc(N(c9cccc(C)c9)c9ccc%10c(ccc%11oc%12ccc%13cc(N(c%14cccc(C)c%14)c%14cccc(C)c%14)ccc%13c%12c%11%10)c9)cc8C)c(C)c7)ccc6c5c43)c2)cc1
InChIInChI=1S/C96H74N4O2/c1-59-21-29-71(30-22-59)97(73-17-9-13-61(3)49-73)79-35-41-85-67(55-79)25-45-89-93(85)94-86-42-36-80(56-68(86)26-46-90(94)101-89)98(72-31-23-60(2)24-32-72)77-33-39-83(65(7)53-77)84-40-34-78(54-66(84)8)100(76-20-12-16-64(6)52-76)82-38-44-88-70(58-82)28-48-92-96(88)95-87-43-37-81(57-69(87)27-47-91(95)102-92)99(74-18-10-14-62(4)50-74)75-19-11-15-63(5)51-75/h9-58H,1-8H3
InChIKeyCFPOWNVFBKQDJW-UHFFFAOYSA-N
XLogP28.11
TPSA39.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001315.67
LogP ≤ 528.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-N-[3-methyl-4-[2-methyl-4-(3-methyl-N-[18-(3-methyl-N-(3-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)phenyl]phenyl]-18-N-(3-methylphenyl)-6-N,18-N-bis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine with MolForge

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Related Compounds

3-methyl-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N,N-bis(3-methylphenyl)aniline
CID 20562854
8-N-[8-(3-methyl-N-(3-methylphenyl)anilino)dibenzofuran-2-yl]-2-N-[4-[4-(4-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-2-N,8-N-bis(3-methylphenyl)dibenzofuran-2,8-diamine
CID 23594512
14-N-[4-[4-(4-methyl-N-[18-(N-(4-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)phenyl]phenyl]-10-N,10-N,14-N-triphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine
CID 167079036
4-methyl-2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenylnaphthalene-2,6-diamine
CID 71210599
8-N,23-N-bis(2-methylphenyl)-8-N,23-N-bis(3-methylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155362774
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413
2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine
CID 59754908
N-(3-methylphenyl)-N-phenanthren-3-ylphenanthren-2-amine
CID 140898025
2-N-dibenzofuran-2-yl-2-N-dibenzothiophen-2-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine;2-N-dibenzofuran-3-yl-2-N-(4-methylphenyl)-7-N,7-N-diphenyldibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-(3-methylphenyl)-7-N,7-N-diphenyldibenzothiophene-2,7-diamine;2-N-dibenzothiophen-2-yl-2-N-phenanthren-2-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 159492093
8-N,23-N-di(dibenzofuran-2-yl)-8-N,23-N-bis(4-methylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine
CID 155360844
9-N,9-N,23-N,23-N-tetrakis(4-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine
CID 155359544
8-N,23-N-diphenyl-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155361500

Frequently Asked Questions

What is the IUPAC name of 6-N-[3-methyl-4-[2-methyl-4-(3-methyl-N-[18-(3-methyl-N-(3-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)phenyl]phenyl]-18-N-(3-methylphenyl)-6-N,18-N-bis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine?
The IUPAC name of 6-N-[3-methyl-4-[2-methyl-4-(3-methyl-N-[18-(3-methyl-N-(3-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)phenyl]phenyl]-18-N-(3-methylphenyl)-6-N,18-N-bis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine (CID 146526365) is 6-N-[3-methyl-4-[2-methyl-4-(3-methyl-N-[18-(3-methyl-N-(3-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)phenyl]phenyl]-18-N-(3-methylphenyl)-6-N,18-N-bis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine.
What is the SMILES notation for 6-N-[3-methyl-4-[2-methyl-4-(3-methyl-N-[18-(3-methyl-N-(3-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)phenyl]phenyl]-18-N-(3-methylphenyl)-6-N,18-N-bis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine?
The canonical SMILES for 6-N-[3-methyl-4-[2-methyl-4-(3-methyl-N-[18-(3-methyl-N-(3-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)phenyl]phenyl]-18-N-(3-methylphenyl)-6-N,18-N-bis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine is Cc1ccc(N(c2cccc(C)c2)c2ccc3c(ccc4oc5ccc6cc(N(c7ccc(C)cc7)c7ccc(-c8ccc(N(c9cccc(C)c9)c9ccc%10c(ccc%11oc%12ccc%13cc(N(c%14cccc(C)c%14)c%14cccc(C)c%14)ccc%13c%12c%11%10)c9)cc8C)c(C)c7)ccc6c5c43)c2)cc1.
What is the InChIKey of 6-N-[3-methyl-4-[2-methyl-4-(3-methyl-N-[18-(3-methyl-N-(3-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)phenyl]phenyl]-18-N-(3-methylphenyl)-6-N,18-N-bis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine?
The InChIKey is CFPOWNVFBKQDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H74N4O2/c1-59-21-29-71(30-22-59)97(73-17-9-13-61(3)49-73)79-35-41-85-67(55-79)25-45-89-93(85)94-86-42-36-80(56-68(86)26-46-90(94)101-89)98(72-31-23-60(2)24-32-72)77-33-39-83(65(7)53-77)84-40-34-78(54-66(84)8)100(76-20-12-16-64(6)52-76)82-38-44-88-70(58-82)28-48-92-96(88)95-87-43-37-81(57-69(87)27-47-91(95)102-92)99(74-18-10-14-62(4)50-74)75-19-11-15-63(5)51-75/h9-58H,1-8H3.
What are the key properties of 6-N-[3-methyl-4-[2-methyl-4-(3-methyl-N-[18-(3-methyl-N-(3-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)phenyl]phenyl]-18-N-(3-methylphenyl)-6-N,18-N-bis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine?
6-N-[3-methyl-4-[2-methyl-4-(3-methyl-N-[18-(3-methyl-N-(3-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)phenyl]phenyl]-18-N-(3-methylphenyl)-6-N,18-N-bis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine has a molecular weight of 1315.67 g/mol, XLogP of 28.11, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[3-methyl-4-[2-methyl-4-(3-methyl-N-[18-(3-methyl-N-(3-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)phenyl]phenyl]-18-N-(3-methylphenyl)-6-N,18-N-bis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine is sourced from PubChem (CID 146526365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).