22-tert-butyl-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene

C46H34 — CID 123588432

IUPAC22-tert-butyl-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene
SMILESCC(C)(C)c1ccc2c(c1)C1=CC=C3c4c(c(-c5ccccc5)c5cc6ccccc6cc5c4-c4ccccc4)C4=CC=C2C1C43
InChIInChI=1S/C46H34/c1-46(2,3)31-18-19-32-33-20-22-35-43-36(23-21-34(42(33)43)37(32)26-31)45-41(28-14-8-5-9-15-28)39-25-30-17-11-10-16-29(30)24-38(39)40(44(35)45)27-12-6-4-7-13-27/h4-26,42-43H,1-3H3
InChIKeyGWJDHAQHCNBZBL-UHFFFAOYSA-N
MW586.78 g/mol
LogP12.15
Rot. Bonds2

About 22-tert-butyl-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene

22-tert-butyl-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene (PubChem CID 123588432) has the molecular formula C46H34 and a molecular weight of 586.78 g/mol. Its IUPAC name is 22-tert-butyl-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene.

Molecular Properties

Compound Name22-tert-butyl-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene
PubChem CID123588432
Molecular FormulaC46H34
Molecular Weight586.78 g/mol
Exact Mass586.27
IUPAC Name22-tert-butyl-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene
SMILESCC(C)(C)c1ccc2c(c1)C1=CC=C3c4c(c(-c5ccccc5)c5cc6ccccc6cc5c4-c4ccccc4)C4=CC=C2C1C43
InChIInChI=1S/C46H34/c1-46(2,3)31-18-19-32-33-20-22-35-43-36(23-21-34(42(33)43)37(32)26-31)45-41(28-14-8-5-9-15-28)39-25-30-17-11-10-16-29(30)24-38(39)40(44(35)45)27-12-6-4-7-13-27/h4-26,42-43H,1-3H3
InChIKeyGWJDHAQHCNBZBL-UHFFFAOYSA-N
XLogP12.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 22-tert-butyl-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene 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

3,14-bis(3,5-ditert-butylphenyl)-22,23-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene
CID 123435210
3,14-bis(3,5-ditert-butylphenyl)-21,28-dimethyl-24-phenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27,30-hexadecaene
CID 90755650
5,12-bis(2-phenylphenyl)octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
CID 123228100
3-(2-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-14,21,28-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene
CID 91176682
N,N-bis(4-tert-butylphenyl)-4-(3,14-diphenyl-19-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaenyl)aniline
CID 145350869
4-tert-butyl-1,2-diphenylbenzene;sulfane
CID 174786417
2,6-ditert-butyl-9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 140869785
3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
CID 123826742
2,10-ditert-butyltetraphenylene
CID 159208403
1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene
CID 140869475
2,6-ditert-butyl-9-(4-naphthalen-1-ylphenyl)-10-phenylanthracene
CID 140869806
9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene
CID 58390207

Frequently Asked Questions

What is the IUPAC name of 22-tert-butyl-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene?
The IUPAC name of 22-tert-butyl-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene (CID 123588432) is 22-tert-butyl-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene.
What is the SMILES notation for 22-tert-butyl-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene?
The canonical SMILES for 22-tert-butyl-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene is CC(C)(C)c1ccc2c(c1)C1=CC=C3c4c(c(-c5ccccc5)c5cc6ccccc6cc5c4-c4ccccc4)C4=CC=C2C1C43.
What is the InChIKey of 22-tert-butyl-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene?
The InChIKey is GWJDHAQHCNBZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34/c1-46(2,3)31-18-19-32-33-20-22-35-43-36(23-21-34(42(33)43)37(32)26-31)45-41(28-14-8-5-9-15-28)39-25-30-17-11-10-16-29(30)24-38(39)40(44(35)45)27-12-6-4-7-13-27/h4-26,42-43H,1-3H3.
What are the key properties of 22-tert-butyl-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene?
22-tert-butyl-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene has a molecular weight of 586.78 g/mol, XLogP of 12.15, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 22-tert-butyl-3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene is sourced from PubChem (CID 123588432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).