12-phenoxy-3,21-diphenyldecacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11,13,15,19(36),20,23,25,27,29,31(35),32-octadecaene

C54H30O — CID 89341866

IUPAC12-phenoxy-3,21-diphenyldecacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11,13,15,19(36),20,23,25,27,29,31(35),32-octadecaene
SMILESc1ccc(Oc2ccc3cc4c5c(-c6ccccc6)c6cc7c8ccccc8c8cccc(c6c(-c6ccccc6)c5c5ccc6ccc2c3c6c45)c87)cc1
InChIInChI=1S/C54H30O/c1-4-13-31(14-5-1)46-44-30-42-37-20-11-10-19-36(37)38-21-12-22-40(50(38)42)51(44)49(32-15-6-2-7-16-32)53-41-27-24-33-23-26-39-45(55-35-17-8-3-9-18-35)28-25-34-29-43(54(46)53)52(41)48(33)47(34)39/h1-30H
InChIKeyXVUAESOEWPSZAA-UHFFFAOYSA-N
MW694.83 g/mol
LogP15.51
Rot. Bonds4

About 12-phenoxy-3,21-diphenyldecacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11,13,15,19(36),20,23,25,27,29,31(35),32-octadecaene

12-phenoxy-3,21-diphenyldecacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11,13,15,19(36),20,23,25,27,29,31(35),32-octadecaene (PubChem CID 89341866) has the molecular formula C54H30O and a molecular weight of 694.83 g/mol. Its IUPAC name is 12-phenoxy-3,21-diphenyldecacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11,13,15,19(36),20,23,25,27,29,31(35),32-octadecaene.

Molecular Properties

Compound Name12-phenoxy-3,21-diphenyldecacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11,13,15,19(36),20,23,25,27,29,31(35),32-octadecaene
PubChem CID89341866
Molecular FormulaC54H30O
Molecular Weight694.83 g/mol
Exact Mass694.23
IUPAC Name12-phenoxy-3,21-diphenyldecacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11,13,15,19(36),20,23,25,27,29,31(35),32-octadecaene
SMILESc1ccc(Oc2ccc3cc4c5c(-c6ccccc6)c6cc7c8ccccc8c8cccc(c6c(-c6ccccc6)c5c5ccc6ccc2c3c6c45)c87)cc1
InChIInChI=1S/C54H30O/c1-4-13-31(14-5-1)46-44-30-42-37-20-11-10-19-36(37)38-21-12-22-40(50(38)42)51(44)49(32-15-6-2-7-16-32)53-41-27-24-33-23-26-39-45(55-35-17-8-3-9-18-35)28-25-34-29-43(54(46)53)52(41)48(33)47(34)39/h1-30H
InChIKeyXVUAESOEWPSZAA-UHFFFAOYSA-N
XLogP15.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 515.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-phenoxy-3,21-diphenyldecacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11,13,15,19(36),20,23,25,27,29,31(35),32-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

3,19-diphenylundecacyclo[19.19.1.15,9.02,20.04,18.010,15.023,36.024,29.030,35.037,41.016,42]dotetraconta-1(40),2,4(18),5,7,9(42),10,12,14,16,19,21(41),22,24,26,28,30,32,34,36,38-henicosaene
CID 142318881
3,21-bis(3,5-dimethylphenyl)-13-phenyldecacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11,13,15,19(36),20,23,25,27,29,31(35),32-octadecaene
CID 123940904
10,17,28,35-tetraphenyldodecacyclo[24.14.1.14,8.02,24.03,21.05,40.09,18.011,16.027,36.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),9,11,13,15,17,19,22,25,27,29,31,33,35,37(41),38-henicosaene
CID 20769968
3,19,29-triphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaene
CID 123525699
3,19,28-triphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaene
CID 123320260
3,7,15-triphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene
CID 58068171
3,7,15-triphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene;3,11,15-triphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene;3,15,21-triphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene
CID 159009907
3,19-diphenyl-12,28-bis(2-phenylphenyl)nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10(15),11,13,16,19,21,23,25,27,29,31-heptadecaene
CID 123989486
3,19-bis(4-phenylphenyl)tridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaene
CID 159461885
3,15-diphenyl-10-(6-phenylnaphthalen-2-yl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
CID 153419758
3,21-bis(3,5-ditert-butylphenyl)decacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11(16),12,14,19(36),20,23,25,27,29,31(35),32-octadecaene;3,21-bis(2-phenylphenyl)decacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11(16),12,14,19(36),20,23,25,27,29,31(35),32-octadecaene;decacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2,4(20),5(18),6,8(17),9,11(16),12,14,19(36),21,23,25,27,29,31(35),32-octadecaene;3,21-diphenyldecacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11(16),12,14,19(36),20,23,25,27,29,31(35),32-octadecaene
CID 160816568
4-(3,19-diphenyl-30-decacyclo[19.15.1.15,9.02,20.04,18.010,15.025,37.026,35.027,32.016,38]octatriaconta-1(37),2,4(18),5,7,9(38),10,12,14,16,19,21,23,25,27(32),28,30,33,35-nonadecaenyl)benzonitrile
CID 155283408

Frequently Asked Questions

What is the IUPAC name of 12-phenoxy-3,21-diphenyldecacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11,13,15,19(36),20,23,25,27,29,31(35),32-octadecaene?
The IUPAC name of 12-phenoxy-3,21-diphenyldecacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11,13,15,19(36),20,23,25,27,29,31(35),32-octadecaene (CID 89341866) is 12-phenoxy-3,21-diphenyldecacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11,13,15,19(36),20,23,25,27,29,31(35),32-octadecaene.
What is the SMILES notation for 12-phenoxy-3,21-diphenyldecacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11,13,15,19(36),20,23,25,27,29,31(35),32-octadecaene?
The canonical SMILES for 12-phenoxy-3,21-diphenyldecacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11,13,15,19(36),20,23,25,27,29,31(35),32-octadecaene is c1ccc(Oc2ccc3cc4c5c(-c6ccccc6)c6cc7c8ccccc8c8cccc(c6c(-c6ccccc6)c5c5ccc6ccc2c3c6c45)c87)cc1.
What is the InChIKey of 12-phenoxy-3,21-diphenyldecacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11,13,15,19(36),20,23,25,27,29,31(35),32-octadecaene?
The InChIKey is XVUAESOEWPSZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30O/c1-4-13-31(14-5-1)46-44-30-42-37-20-11-10-19-36(37)38-21-12-22-40(50(38)42)51(44)49(32-15-6-2-7-16-32)53-41-27-24-33-23-26-39-45(55-35-17-8-3-9-18-35)28-25-34-29-43(54(46)53)52(41)48(33)47(34)39/h1-30H.
What are the key properties of 12-phenoxy-3,21-diphenyldecacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11,13,15,19(36),20,23,25,27,29,31(35),32-octadecaene?
12-phenoxy-3,21-diphenyldecacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11,13,15,19(36),20,23,25,27,29,31(35),32-octadecaene has a molecular weight of 694.83 g/mol, XLogP of 15.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenoxy-3,21-diphenyldecacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11,13,15,19(36),20,23,25,27,29,31(35),32-octadecaene is sourced from PubChem (CID 89341866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).