7-N,17-N-bis(4-methylphenyl)-7-N,17-N-bis(3-phenyldibenzothiophen-2-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine

C70H46N2OS2 — CID 171728504

IUPAC7-N,17-N-bis(4-methylphenyl)-7-N,17-N-bis(3-phenyldibenzothiophen-2-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
SMILESCc1ccc(N(c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5ccc(C)cc5)c5cc6c(cc5-c5ccccc5)sc5ccccc56)ccc3cc24)c2cc3c(cc2-c2ccccc2)sc2ccccc23)cc1
InChIInChI=1S/C70H46N2OS2/c1-43-21-27-51(28-22-43)71(63-39-61-55-17-9-11-19-67(55)74-69(61)41-57(63)45-13-5-3-6-14-45)53-31-25-47-35-59-60-36-48-26-32-54(34-50(48)38-66(60)73-65(59)37-49(47)33-53)72(52-29-23-44(2)24-30-52)64-40-62-56-18-10-12-20-68(56)75-70(62)42-58(64)46-15-7-4-8-16-46/h3-42H,1-2H3
InChIKeyWKHJVJIEQXBATL-UHFFFAOYSA-N
MW995.29 g/mol
LogP21.52
Rot. Bonds8

About 7-N,17-N-bis(4-methylphenyl)-7-N,17-N-bis(3-phenyldibenzothiophen-2-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine

7-N,17-N-bis(4-methylphenyl)-7-N,17-N-bis(3-phenyldibenzothiophen-2-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine (PubChem CID 171728504) has the molecular formula C70H46N2OS2 and a molecular weight of 995.29 g/mol. Its IUPAC name is 7-N,17-N-bis(4-methylphenyl)-7-N,17-N-bis(3-phenyldibenzothiophen-2-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine.

Molecular Properties

Compound Name7-N,17-N-bis(4-methylphenyl)-7-N,17-N-bis(3-phenyldibenzothiophen-2-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
PubChem CID171728504
Molecular FormulaC70H46N2OS2
Molecular Weight995.29 g/mol
Exact Mass994.31
IUPAC Name7-N,17-N-bis(4-methylphenyl)-7-N,17-N-bis(3-phenyldibenzothiophen-2-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
SMILESCc1ccc(N(c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5ccc(C)cc5)c5cc6c(cc5-c5ccccc5)sc5ccccc56)ccc3cc24)c2cc3c(cc2-c2ccccc2)sc2ccccc23)cc1
InChIInChI=1S/C70H46N2OS2/c1-43-21-27-51(28-22-43)71(63-39-61-55-17-9-11-19-67(55)74-69(61)41-57(63)45-13-5-3-6-14-45)53-31-25-47-35-59-60-36-48-26-32-54(34-50(48)38-66(60)73-65(59)37-49(47)33-53)72(52-29-23-44(2)24-30-52)64-40-62-56-18-10-12-20-68(56)75-70(62)42-58(64)46-15-7-4-8-16-46/h3-42H,1-2H3
InChIKeyWKHJVJIEQXBATL-UHFFFAOYSA-N
XLogP21.52
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.29
LogP ≤ 521.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-N,17-N-bis(4-methylphenyl)-7-N,17-N-bis(3-phenyldibenzothiophen-2-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine with MolForge

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Related Compounds

9-N,23-N-bis(4-tert-butylphenyl)-9-N,23-N-bis(3-phenyldibenzothiophen-2-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 171728237
7-N,17-N-bis(4-methyl-2-phenylphenyl)-7-N,17-N-bis(4-naphthalen-1-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753265
N-dibenzothiophen-4-yl-3-phenyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-2-amine
CID 170675645
N-dibenzothiophen-3-yl-2-phenyl-N-(4-phenylphenyl)dibenzothiophen-3-amine;N,2-diphenyl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-3-amine;N-(2-phenyldibenzothiophen-3-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine;N-[4-(2-phenyldibenzothiophen-3-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine;N-phenyl-N-[4-(2-phenyldibenzothiophen-3-yl)phenyl]-4-(4-phenylphenyl)aniline;4-phenyl-N-[4-(2-phenyldibenzothiophen-3-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 163873163
N-(3-phenyldibenzothiophen-2-yl)-N-(17-phenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine
CID 171729149
9-N,23-N-bis(2,4-diphenylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155360309
N-[4-(2-phenyldibenzothiophen-3-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 135277605
7-N,17-N,17-N-tris(2-phenylphenyl)-7-N-(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753210
N-[3-[17-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 147686983
2-dibenzofuran-2-yl-N-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 135277500
9-N,23-N-diphenyl-9-N,23-N-bis(2-phenylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155361206
7-N,17-N-bis(4-phenylphenyl)-7-N,17-N-bis(2-phenyl-4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753176

Frequently Asked Questions

What is the IUPAC name of 7-N,17-N-bis(4-methylphenyl)-7-N,17-N-bis(3-phenyldibenzothiophen-2-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?
The IUPAC name of 7-N,17-N-bis(4-methylphenyl)-7-N,17-N-bis(3-phenyldibenzothiophen-2-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine (CID 171728504) is 7-N,17-N-bis(4-methylphenyl)-7-N,17-N-bis(3-phenyldibenzothiophen-2-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine.
What is the SMILES notation for 7-N,17-N-bis(4-methylphenyl)-7-N,17-N-bis(3-phenyldibenzothiophen-2-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?
The canonical SMILES for 7-N,17-N-bis(4-methylphenyl)-7-N,17-N-bis(3-phenyldibenzothiophen-2-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine is Cc1ccc(N(c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5ccc(C)cc5)c5cc6c(cc5-c5ccccc5)sc5ccccc56)ccc3cc24)c2cc3c(cc2-c2ccccc2)sc2ccccc23)cc1.
What is the InChIKey of 7-N,17-N-bis(4-methylphenyl)-7-N,17-N-bis(3-phenyldibenzothiophen-2-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?
The InChIKey is WKHJVJIEQXBATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H46N2OS2/c1-43-21-27-51(28-22-43)71(63-39-61-55-17-9-11-19-67(55)74-69(61)41-57(63)45-13-5-3-6-14-45)53-31-25-47-35-59-60-36-48-26-32-54(34-50(48)38-66(60)73-65(59)37-49(47)33-53)72(52-29-23-44(2)24-30-52)64-40-62-56-18-10-12-20-68(56)75-70(62)42-58(64)46-15-7-4-8-16-46/h3-42H,1-2H3.
What are the key properties of 7-N,17-N-bis(4-methylphenyl)-7-N,17-N-bis(3-phenyldibenzothiophen-2-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?
7-N,17-N-bis(4-methylphenyl)-7-N,17-N-bis(3-phenyldibenzothiophen-2-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine has a molecular weight of 995.29 g/mol, XLogP of 21.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,17-N-bis(4-methylphenyl)-7-N,17-N-bis(3-phenyldibenzothiophen-2-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine is sourced from PubChem (CID 171728504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).