27,27-dimethyl-6-N,6-N,24-N,24-N-tetrakis(3-phenylphenyl)-9-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.013,18.020,28.021,26]nonacosa-2(10),3(8),4,6,11,13,15,17,19(29),20(28),21(26),22,24-tridecaene-6,24-diamine

C77H53N3S — CID 166048761

IUPAC27,27-dimethyl-6-N,6-N,24-N,24-N-tetrakis(3-phenylphenyl)-9-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.013,18.020,28.021,26]nonacosa-2(10),3(8),4,6,11,13,15,17,19(29),20(28),21(26),22,24-tridecaene-6,24-diamine
SMILESCC1(C)c2cc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)ccc2-c2c1n1c3c4ccc(N(c5cccc(-c6ccccc6)c5)c5cccc(-c6ccccc6)c5)cc4sc3c3cc4ccccc4c2c31
InChIInChI=1S/C77H53N3S/c1-77(2)69-48-63(78(59-34-17-30-54(43-59)50-21-7-3-8-22-50)60-35-18-31-55(44-60)51-23-9-4-10-24-51)39-41-66(69)72-71-65-38-16-15-29-58(65)47-68-73(71)80(76(72)77)74-67-42-40-64(49-70(67)81-75(68)74)79(61-36-19-32-56(45-61)52-25-11-5-12-26-52)62-37-20-33-57(46-62)53-27-13-6-14-28-53/h3-49H,1-2H3
InChIKeyOUIGYFIEFZXDBQ-UHFFFAOYSA-N
MW1052.36 g/mol
LogP21.97
Rot. Bonds10

About 27,27-dimethyl-6-N,6-N,24-N,24-N-tetrakis(3-phenylphenyl)-9-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.013,18.020,28.021,26]nonacosa-2(10),3(8),4,6,11,13,15,17,19(29),20(28),21(26),22,24-tridecaene-6,24-diamine

27,27-dimethyl-6-N,6-N,24-N,24-N-tetrakis(3-phenylphenyl)-9-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.013,18.020,28.021,26]nonacosa-2(10),3(8),4,6,11,13,15,17,19(29),20(28),21(26),22,24-tridecaene-6,24-diamine (PubChem CID 166048761) has the molecular formula C77H53N3S and a molecular weight of 1052.36 g/mol. Its IUPAC name is 27,27-dimethyl-6-N,6-N,24-N,24-N-tetrakis(3-phenylphenyl)-9-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.013,18.020,28.021,26]nonacosa-2(10),3(8),4,6,11,13,15,17,19(29),20(28),21(26),22,24-tridecaene-6,24-diamine.

Molecular Properties

Compound Name27,27-dimethyl-6-N,6-N,24-N,24-N-tetrakis(3-phenylphenyl)-9-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.013,18.020,28.021,26]nonacosa-2(10),3(8),4,6,11,13,15,17,19(29),20(28),21(26),22,24-tridecaene-6,24-diamine
PubChem CID166048761
Molecular FormulaC77H53N3S
Molecular Weight1052.36 g/mol
Exact Mass1051.40
IUPAC Name27,27-dimethyl-6-N,6-N,24-N,24-N-tetrakis(3-phenylphenyl)-9-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.013,18.020,28.021,26]nonacosa-2(10),3(8),4,6,11,13,15,17,19(29),20(28),21(26),22,24-tridecaene-6,24-diamine
SMILESCC1(C)c2cc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)ccc2-c2c1n1c3c4ccc(N(c5cccc(-c6ccccc6)c5)c5cccc(-c6ccccc6)c5)cc4sc3c3cc4ccccc4c2c31
InChIInChI=1S/C77H53N3S/c1-77(2)69-48-63(78(59-34-17-30-54(43-59)50-21-7-3-8-22-50)60-35-18-31-55(44-60)51-23-9-4-10-24-51)39-41-66(69)72-71-65-38-16-15-29-58(65)47-68-73(71)80(76(72)77)74-67-42-40-64(49-70(67)81-75(68)74)79(61-36-19-32-56(45-61)52-25-11-5-12-26-52)62-37-20-33-57(46-62)53-27-13-6-14-28-53/h3-49H,1-2H3
InChIKeyOUIGYFIEFZXDBQ-UHFFFAOYSA-N
XLogP21.97
TPSA10.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.36
LogP ≤ 521.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 27,27-dimethyl-6-N,6-N,24-N,24-N-tetrakis(3-phenylphenyl)-9-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.013,18.020,28.021,26]nonacosa-2(10),3(8),4,6,11,13,15,17,19(29),20(28),21(26),22,24-tridecaene-6,24-diamine with MolForge

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Related Compounds

6-N,20-N-bis(3-tert-butylphenyl)-17,17-dimethyl-6-N,20-N-bis(3-phenylphenyl)-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine
CID 166048686
N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine
CID 167184258
13-tert-butyl-6-N,20-N-bis(3-tert-butylphenyl)-6-N,20-N-bis[3-(4-deuteriophenyl)phenyl]-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine
CID 166048743
N,N-diphenyl-3-(18-thia-1-azaoctacyclo[14.13.1.02,7.08,30.09,14.017,29.019,28.021,26]triaconta-2,4,6,8(30),9,11,13,15,17(29),19(28),20,22,24,26-tetradecaen-24-yl)aniline
CID 137451719
9,9-dimethyl-N-[4-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(3-phenylphenyl)fluoren-2-amine
CID 177100656
7-N,18-N-bis(4-tert-butylphenyl)-27,27-dimethyl-7-N,18-N-diphenyl-13-thia-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-7,18-diamine
CID 165082432
N-(9,9-dimethylfluoren-2-yl)-14,14-dimethyl-N-(3-phenylphenyl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine
CID 157396609
9,9-dimethyl-N-(4-naphtho[2,1-b][1]benzothiol-8-ylphenyl)-N-(3-phenylphenyl)fluoren-2-amine
CID 170043862
N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)chrysen-2-amine
CID 170139798
6-N,24-N-bis(3-butylphenyl)-6-N,24-N-bis(3,5-dimethylphenyl)-3,3,27,27-tetramethyl-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine
CID 167209743
N-(7,7-dimethylbenzo[g]fluoren-9-yl)-12,12-dimethyl-N-(3-phenylphenyl)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-7-amine
CID 130290737
N-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzothiol-9-amine
CID 118405241

Frequently Asked Questions

What is the IUPAC name of 27,27-dimethyl-6-N,6-N,24-N,24-N-tetrakis(3-phenylphenyl)-9-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.013,18.020,28.021,26]nonacosa-2(10),3(8),4,6,11,13,15,17,19(29),20(28),21(26),22,24-tridecaene-6,24-diamine?
The IUPAC name of 27,27-dimethyl-6-N,6-N,24-N,24-N-tetrakis(3-phenylphenyl)-9-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.013,18.020,28.021,26]nonacosa-2(10),3(8),4,6,11,13,15,17,19(29),20(28),21(26),22,24-tridecaene-6,24-diamine (CID 166048761) is 27,27-dimethyl-6-N,6-N,24-N,24-N-tetrakis(3-phenylphenyl)-9-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.013,18.020,28.021,26]nonacosa-2(10),3(8),4,6,11,13,15,17,19(29),20(28),21(26),22,24-tridecaene-6,24-diamine.
What is the SMILES notation for 27,27-dimethyl-6-N,6-N,24-N,24-N-tetrakis(3-phenylphenyl)-9-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.013,18.020,28.021,26]nonacosa-2(10),3(8),4,6,11,13,15,17,19(29),20(28),21(26),22,24-tridecaene-6,24-diamine?
The canonical SMILES for 27,27-dimethyl-6-N,6-N,24-N,24-N-tetrakis(3-phenylphenyl)-9-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.013,18.020,28.021,26]nonacosa-2(10),3(8),4,6,11,13,15,17,19(29),20(28),21(26),22,24-tridecaene-6,24-diamine is CC1(C)c2cc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)ccc2-c2c1n1c3c4ccc(N(c5cccc(-c6ccccc6)c5)c5cccc(-c6ccccc6)c5)cc4sc3c3cc4ccccc4c2c31.
What is the InChIKey of 27,27-dimethyl-6-N,6-N,24-N,24-N-tetrakis(3-phenylphenyl)-9-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.013,18.020,28.021,26]nonacosa-2(10),3(8),4,6,11,13,15,17,19(29),20(28),21(26),22,24-tridecaene-6,24-diamine?
The InChIKey is OUIGYFIEFZXDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H53N3S/c1-77(2)69-48-63(78(59-34-17-30-54(43-59)50-21-7-3-8-22-50)60-35-18-31-55(44-60)51-23-9-4-10-24-51)39-41-66(69)72-71-65-38-16-15-29-58(65)47-68-73(71)80(76(72)77)74-67-42-40-64(49-70(67)81-75(68)74)79(61-36-19-32-56(45-61)52-25-11-5-12-26-52)62-37-20-33-57(46-62)53-27-13-6-14-28-53/h3-49H,1-2H3.
What are the key properties of 27,27-dimethyl-6-N,6-N,24-N,24-N-tetrakis(3-phenylphenyl)-9-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.013,18.020,28.021,26]nonacosa-2(10),3(8),4,6,11,13,15,17,19(29),20(28),21(26),22,24-tridecaene-6,24-diamine?
27,27-dimethyl-6-N,6-N,24-N,24-N-tetrakis(3-phenylphenyl)-9-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.013,18.020,28.021,26]nonacosa-2(10),3(8),4,6,11,13,15,17,19(29),20(28),21(26),22,24-tridecaene-6,24-diamine has a molecular weight of 1052.36 g/mol, XLogP of 21.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 27,27-dimethyl-6-N,6-N,24-N,24-N-tetrakis(3-phenylphenyl)-9-thia-1-azaoctacyclo[17.9.1.02,10.03,8.011,29.013,18.020,28.021,26]nonacosa-2(10),3(8),4,6,11,13,15,17,19(29),20(28),21(26),22,24-tridecaene-6,24-diamine is sourced from PubChem (CID 166048761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).