(1R,7S,10R,16S,19R,34S)-39,41,44-triazadodecacyclo[32.2.2.27,10.216,19.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]hexatetraconta-2(33),3,5(44),6(11),8,12,14,17,20,22,24,26,28,30(40),31,35-hexadecaene

C43H35N3 — CID 11238712

IUPAC(1R,7S,10R,16S,19R,34S)-39,41,44-triazadodecacyclo[32.2.2.27,10.216,19.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]hexatetraconta-2(33),3,5(44),6(11),8,12,14,17,20,22,24,26,28,30(40),31,35-hexadecaene
SMILESC1=C[C@H]2CC[C@@H]1C1=C2c2cc3[nH]c(cc4cc(cc5[nH]c(cc1n2)c1c5[C@@H]2C=C[C@H]1CC2)-c1ccccc1-4)c1c3[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C43H35N3/c1-2-4-31-29-17-28(30(31)3-1)18-32-38-22-5-9-24(10-6-22)40(38)34(44-32)20-36-42-26-13-15-27(16-14-26)43(42)37(46-36)21-35-41-25-11-7-23(8-12-25)39(41)33(19-29)45-35/h1-5,7,9,11,13,15,17-27,44-45H,6,8,10,12,14,16H2/b28-18+,29-19+,32-18-,33-19-,34-20-,35-21+,36-20-,37-21+/t22-,23+,24+,25-,26-,27+/m1/s1
InChIKeyRKPNEPJQDPLBPO-CJBAMQIASA-N
MW593.77 g/mol
LogP10.82
Rot. Bonds

About (1R,7S,10R,16S,19R,34S)-39,41,44-triazadodecacyclo[32.2.2.27,10.216,19.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]hexatetraconta-2(33),3,5(44),6(11),8,12,14,17,20,22,24,26,28,30(40),31,35-hexadecaene

(1R,7S,10R,16S,19R,34S)-39,41,44-triazadodecacyclo[32.2.2.27,10.216,19.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]hexatetraconta-2(33),3,5(44),6(11),8,12,14,17,20,22,24,26,28,30(40),31,35-hexadecaene (PubChem CID 11238712) has the molecular formula C43H35N3 and a molecular weight of 593.77 g/mol. Its IUPAC name is (1R,7S,10R,16S,19R,34S)-39,41,44-triazadodecacyclo[32.2.2.27,10.216,19.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]hexatetraconta-2(33),3,5(44),6(11),8,12,14,17,20,22,24,26,28,30(40),31,35-hexadecaene.

Molecular Properties

Compound Name(1R,7S,10R,16S,19R,34S)-39,41,44-triazadodecacyclo[32.2.2.27,10.216,19.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]hexatetraconta-2(33),3,5(44),6(11),8,12,14,17,20,22,24,26,28,30(40),31,35-hexadecaene
PubChem CID11238712
Molecular FormulaC43H35N3
Molecular Weight593.77 g/mol
Exact Mass593.28
IUPAC Name(1R,7S,10R,16S,19R,34S)-39,41,44-triazadodecacyclo[32.2.2.27,10.216,19.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]hexatetraconta-2(33),3,5(44),6(11),8,12,14,17,20,22,24,26,28,30(40),31,35-hexadecaene
SMILESC1=C[C@H]2CC[C@@H]1C1=C2c2cc3[nH]c(cc4cc(cc5[nH]c(cc1n2)c1c5[C@@H]2C=C[C@H]1CC2)-c1ccccc1-4)c1c3[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C43H35N3/c1-2-4-31-29-17-28(30(31)3-1)18-32-38-22-5-9-24(10-6-22)40(38)34(44-32)20-36-42-26-13-15-27(16-14-26)43(42)37(46-36)21-35-41-25-11-7-23(8-12-25)39(41)33(19-29)45-35/h1-5,7,9,11,13,15,17-27,44-45H,6,8,10,12,14,16H2/b28-18+,29-19+,32-18-,33-19-,34-20-,35-21+,36-20-,37-21+/t22-,23+,24+,25-,26-,27+/m1/s1
InChIKeyRKPNEPJQDPLBPO-CJBAMQIASA-N
XLogP10.82
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 510.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,7S,10R,16S,19R,34S)-39,41,44-triazadodecacyclo[32.2.2.27,10.216,19.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]hexatetraconta-2(33),3,5(44),6(11),8,12,14,17,20,22,24,26,28,30(40),31,35-hexadecaene 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

44,45,47,50-tetrazatetradecacyclo[37.2.2.27,10.216,19.13,37.15,12.114,21.123,35.125,29.02,38.06,11.015,20.024,34.033,46]dopentaconta-2(38),3,5(50),6(11),8,12,14,17,20,22,24(34),25,27,29(46),30,32,35,37(44),40-nonadecaene
CID 101461994
7,25-dibutyl-6,26-dimethyl-36,37,38,40-tetrazadecacyclo[29.2.2.13,29.15,8.110,22.112,16.124,27.02,30.011,21.020,39]tetraconta-2,4,6,8(40),9,11(21),12,14,16(39),17,19,22,24(37),25,27,29,32-heptadecaene
CID 101461995
37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
CID 135437216
5,9,10,14-tetraethyl-4,15,28-trimethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16(26),17,19,21,23-tridecaene
CID 54590473
2,7,12,17-tetramethyl-3,8,13,18-tetraphenyl-21,23-dihydroporphyrin
CID 135480013
4-[3,5-bis(2,6-diphenyl-4-pyridinyl)phenyl]-2,6-bis(2-phenylphenyl)pyridine
CID 58693115
4-N,4-N,5-N,5-N,9-N,9-N,10-N,10-N,14-N,14-N,15-N,15-N-dodecamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-4,5,9,10,14,15-hexamine
CID 177477005
4,15,21,32-tetrazaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1,3(16),5,7,9,11,13,17,19,22,24,26,28,30,33-pentadecaene
CID 132514224
2-[4-(1,2,2a,10b-tetrahydrocyclobuta[l]phenanthren-8-yl)phenyl]-9H-carbazole
CID 145108706
(5R,15R)-5,15-diphenyl-3,17-dioxa-6,14,23-triazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone
CID 11103469
4-methyl-6-(2-methylphenyl)-2-pyrrolidin-2-ylpyrimidine
CID 116893348
5-[2-[3,5-bis[2-[6-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]pyridine
CID 153429712

Frequently Asked Questions

What is the IUPAC name of (1R,7S,10R,16S,19R,34S)-39,41,44-triazadodecacyclo[32.2.2.27,10.216,19.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]hexatetraconta-2(33),3,5(44),6(11),8,12,14,17,20,22,24,26,28,30(40),31,35-hexadecaene?
The IUPAC name of (1R,7S,10R,16S,19R,34S)-39,41,44-triazadodecacyclo[32.2.2.27,10.216,19.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]hexatetraconta-2(33),3,5(44),6(11),8,12,14,17,20,22,24,26,28,30(40),31,35-hexadecaene (CID 11238712) is (1R,7S,10R,16S,19R,34S)-39,41,44-triazadodecacyclo[32.2.2.27,10.216,19.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]hexatetraconta-2(33),3,5(44),6(11),8,12,14,17,20,22,24,26,28,30(40),31,35-hexadecaene.
What is the SMILES notation for (1R,7S,10R,16S,19R,34S)-39,41,44-triazadodecacyclo[32.2.2.27,10.216,19.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]hexatetraconta-2(33),3,5(44),6(11),8,12,14,17,20,22,24,26,28,30(40),31,35-hexadecaene?
The canonical SMILES for (1R,7S,10R,16S,19R,34S)-39,41,44-triazadodecacyclo[32.2.2.27,10.216,19.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]hexatetraconta-2(33),3,5(44),6(11),8,12,14,17,20,22,24,26,28,30(40),31,35-hexadecaene is C1=C[C@H]2CC[C@@H]1C1=C2c2cc3[nH]c(cc4cc(cc5[nH]c(cc1n2)c1c5[C@@H]2C=C[C@H]1CC2)-c1ccccc1-4)c1c3[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of (1R,7S,10R,16S,19R,34S)-39,41,44-triazadodecacyclo[32.2.2.27,10.216,19.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]hexatetraconta-2(33),3,5(44),6(11),8,12,14,17,20,22,24,26,28,30(40),31,35-hexadecaene?
The InChIKey is RKPNEPJQDPLBPO-CJBAMQIASA-N. The full InChI is InChI=1S/C43H35N3/c1-2-4-31-29-17-28(30(31)3-1)18-32-38-22-5-9-24(10-6-22)40(38)34(44-32)20-36-42-26-13-15-27(16-14-26)43(42)37(46-36)21-35-41-25-11-7-23(8-12-25)39(41)33(19-29)45-35/h1-5,7,9,11,13,15,17-27,44-45H,6,8,10,12,14,16H2/b28-18+,29-19+,32-18-,33-19-,34-20-,35-21+,36-20-,37-21+/t22-,23+,24+,25-,26-,27+/m1/s1.
What are the key properties of (1R,7S,10R,16S,19R,34S)-39,41,44-triazadodecacyclo[32.2.2.27,10.216,19.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]hexatetraconta-2(33),3,5(44),6(11),8,12,14,17,20,22,24,26,28,30(40),31,35-hexadecaene?
(1R,7S,10R,16S,19R,34S)-39,41,44-triazadodecacyclo[32.2.2.27,10.216,19.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]hexatetraconta-2(33),3,5(44),6(11),8,12,14,17,20,22,24,26,28,30(40),31,35-hexadecaene has a molecular weight of 593.77 g/mol, XLogP of 10.82, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,10R,16S,19R,34S)-39,41,44-triazadodecacyclo[32.2.2.27,10.216,19.13,32.15,12.114,21.123,30.02,33.06,11.015,20.024,29]hexatetraconta-2(33),3,5(44),6(11),8,12,14,17,20,22,24,26,28,30(40),31,35-hexadecaene is sourced from PubChem (CID 11238712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).