10,29-bis(3-phenylphenyl)-1,10,20,29-tetrazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.022,30.023,28.032,39.033,38.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21(39),22(30),23,25,27,31,33,35,37-octadecaene

C60H36N4 — CID 171595229

IUPAC10,29-bis(3-phenylphenyl)-1,10,20,29-tetrazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.022,30.023,28.032,39.033,38.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21(39),22(30),23,25,27,31,33,35,37-octadecaene
SMILESc1ccc(-c2cccc(-n3c4ccccc4c4c3cc3c5ccccc5n5c3c4n3c4ccccc4c4cc6c(c7ccccc7n6-c6cccc(-c7ccccc7)c6)c5c43)c2)cc1
InChIInChI=1S/C60H36N4/c1-3-17-37(18-4-1)39-21-15-23-41(33-39)61-51-31-13-9-27-45(51)55-53(61)35-47-43-25-7-11-29-49(43)64-57(47)59(55)63-50-30-12-8-26-44(50)48-36-54-56(60(64)58(48)63)46-28-10-14-32-52(46)62(54)42-24-16-22-40(34-42)38-19-5-2-6-20-38/h1-36H
InChIKeyYEIHPXRTPLMQBU-UHFFFAOYSA-N
MW812.98 g/mol
LogP15.77
Rot. Bonds4

About 10,29-bis(3-phenylphenyl)-1,10,20,29-tetrazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.022,30.023,28.032,39.033,38.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21(39),22(30),23,25,27,31,33,35,37-octadecaene

10,29-bis(3-phenylphenyl)-1,10,20,29-tetrazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.022,30.023,28.032,39.033,38.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21(39),22(30),23,25,27,31,33,35,37-octadecaene (PubChem CID 171595229) has the molecular formula C60H36N4 and a molecular weight of 812.98 g/mol. Its IUPAC name is 10,29-bis(3-phenylphenyl)-1,10,20,29-tetrazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.022,30.023,28.032,39.033,38.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21(39),22(30),23,25,27,31,33,35,37-octadecaene.

Molecular Properties

Compound Name10,29-bis(3-phenylphenyl)-1,10,20,29-tetrazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.022,30.023,28.032,39.033,38.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21(39),22(30),23,25,27,31,33,35,37-octadecaene
PubChem CID171595229
Molecular FormulaC60H36N4
Molecular Weight812.98 g/mol
Exact Mass812.29
IUPAC Name10,29-bis(3-phenylphenyl)-1,10,20,29-tetrazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.022,30.023,28.032,39.033,38.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21(39),22(30),23,25,27,31,33,35,37-octadecaene
SMILESc1ccc(-c2cccc(-n3c4ccccc4c4c3cc3c5ccccc5n5c3c4n3c4ccccc4c4cc6c(c7ccccc7n6-c6cccc(-c7ccccc7)c6)c5c43)c2)cc1
InChIInChI=1S/C60H36N4/c1-3-17-37(18-4-1)39-21-15-23-41(33-39)61-51-31-13-9-27-45(51)55-53(61)35-47-43-25-7-11-29-49(43)64-57(47)59(55)63-50-30-12-8-26-44(50)48-36-54-56(60(64)58(48)63)46-28-10-14-32-52(46)62(54)42-24-16-22-40(34-42)38-19-5-2-6-20-38/h1-36H
InChIKeyYEIHPXRTPLMQBU-UHFFFAOYSA-N
XLogP15.77
TPSA18.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.98
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 10,29-bis(3-phenylphenyl)-1,10,20,29-tetrazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.022,30.023,28.032,39.033,38.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21(39),22(30),23,25,27,31,33,35,37-octadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,12-diphenyl-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 168727741
5,12-bis[3-(4-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 122598848
5-(3-phenylphenyl)-12-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 164847593
9-phenyl-31-[3-[3-(42-phenyl-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2,4(24),6,8,10,12(46),13(21),14,16,18,22,25,28,30,32,34(45),35(43),36,38,40-henicosaen-20-yl)phenyl]phenyl]-5,9,27,31-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,10,12,14,16,19(46),20,22,25,28(40),29,32,34,36,38,41(45),42-henicosaene
CID 167304313
9-[3-[4-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 118041263
9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole
CID 23386664
9-(3-carbazol-9-ylphenyl)-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 122598820
12-(4-carbazol-9-ylphenyl)-5-(3-phenylphenyl)indolo[3,2-c]carbazole
CID 134168741
5-phenyl-12-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 153011834
9-(3-phenylphenyl)-14-[3-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 138747357
9-[3-(3-carbazol-9-ylphenyl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 134168669
5-(3-phenylphenyl)-12-(4-phenylphenyl)indolo[3,2-c]carbazole
CID 126656172

Frequently Asked Questions

What is the IUPAC name of 10,29-bis(3-phenylphenyl)-1,10,20,29-tetrazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.022,30.023,28.032,39.033,38.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21(39),22(30),23,25,27,31,33,35,37-octadecaene?
The IUPAC name of 10,29-bis(3-phenylphenyl)-1,10,20,29-tetrazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.022,30.023,28.032,39.033,38.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21(39),22(30),23,25,27,31,33,35,37-octadecaene (CID 171595229) is 10,29-bis(3-phenylphenyl)-1,10,20,29-tetrazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.022,30.023,28.032,39.033,38.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21(39),22(30),23,25,27,31,33,35,37-octadecaene.
What is the SMILES notation for 10,29-bis(3-phenylphenyl)-1,10,20,29-tetrazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.022,30.023,28.032,39.033,38.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21(39),22(30),23,25,27,31,33,35,37-octadecaene?
The canonical SMILES for 10,29-bis(3-phenylphenyl)-1,10,20,29-tetrazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.022,30.023,28.032,39.033,38.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21(39),22(30),23,25,27,31,33,35,37-octadecaene is c1ccc(-c2cccc(-n3c4ccccc4c4c3cc3c5ccccc5n5c3c4n3c4ccccc4c4cc6c(c7ccccc7n6-c6cccc(-c7ccccc7)c6)c5c43)c2)cc1.
What is the InChIKey of 10,29-bis(3-phenylphenyl)-1,10,20,29-tetrazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.022,30.023,28.032,39.033,38.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21(39),22(30),23,25,27,31,33,35,37-octadecaene?
The InChIKey is YEIHPXRTPLMQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N4/c1-3-17-37(18-4-1)39-21-15-23-41(33-39)61-51-31-13-9-27-45(51)55-53(61)35-47-43-25-7-11-29-49(43)64-57(47)59(55)63-50-30-12-8-26-44(50)48-36-54-56(60(64)58(48)63)46-28-10-14-32-52(46)62(54)42-24-16-22-40(34-42)38-19-5-2-6-20-38/h1-36H.
What are the key properties of 10,29-bis(3-phenylphenyl)-1,10,20,29-tetrazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.022,30.023,28.032,39.033,38.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21(39),22(30),23,25,27,31,33,35,37-octadecaene?
10,29-bis(3-phenylphenyl)-1,10,20,29-tetrazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.022,30.023,28.032,39.033,38.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21(39),22(30),23,25,27,31,33,35,37-octadecaene has a molecular weight of 812.98 g/mol, XLogP of 15.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,29-bis(3-phenylphenyl)-1,10,20,29-tetrazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.022,30.023,28.032,39.033,38.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21(39),22(30),23,25,27,31,33,35,37-octadecaene is sourced from PubChem (CID 171595229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).