9,9-dimethyl-6-(10-phenylanthracen-9-yl)-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene

C45H30S — CID 130212026

IUPAC9,9-dimethyl-6-(10-phenylanthracen-9-yl)-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
SMILESCC1(C)c2cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)ccc2-c2c1c1ccccc1c1c2sc2ccccc21
InChIInChI=1S/C45H30S/c1-45(2)37-26-28(40-31-18-8-6-16-29(31)39(27-14-4-3-5-15-27)30-17-7-9-19-32(30)40)24-25-35(37)42-43(45)34-21-11-10-20-33(34)41-36-22-12-13-23-38(36)46-44(41)42/h3-26H,1-2H3
InChIKeyWRVAUIHHWXYYSK-UHFFFAOYSA-N
MW602.80 g/mol
LogP13.15
Rot. Bonds2

About 9,9-dimethyl-6-(10-phenylanthracen-9-yl)-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene

9,9-dimethyl-6-(10-phenylanthracen-9-yl)-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene (PubChem CID 130212026) has the molecular formula C45H30S and a molecular weight of 602.80 g/mol. Its IUPAC name is 9,9-dimethyl-6-(10-phenylanthracen-9-yl)-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene.

Molecular Properties

Compound Name9,9-dimethyl-6-(10-phenylanthracen-9-yl)-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
PubChem CID130212026
Molecular FormulaC45H30S
Molecular Weight602.80 g/mol
Exact Mass602.21
IUPAC Name9,9-dimethyl-6-(10-phenylanthracen-9-yl)-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
SMILESCC1(C)c2cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)ccc2-c2c1c1ccccc1c1c2sc2ccccc21
InChIInChI=1S/C45H30S/c1-45(2)37-26-28(40-31-18-8-6-16-29(31)39(27-14-4-3-5-15-27)30-17-7-9-19-32(30)40)24-25-35(37)42-43(45)34-21-11-10-20-33(34)41-36-22-12-13-23-38(36)46-44(41)42/h3-26H,1-2H3
InChIKeyWRVAUIHHWXYYSK-UHFFFAOYSA-N
XLogP13.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.80
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9,9-dimethyl-6-(10-phenylanthracen-9-yl)-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene with MolForge

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Related Compounds

6-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-2-yl]-9,9-dimethyl-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 163881128
24,24-dimethyl-20-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 130213367
12,12-dimethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole
CID 122426536
7,7-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzothiole
CID 122426130
17,17-dimethyl-20-[10-(4-phenylphenyl)anthracen-9-yl]-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene
CID 130212092
20-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-3-oxa-24-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 163707379
3,3,24,24-tetramethyl-6,21-bis[4-(10-phenylanthracen-9-yl)phenyl]hexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 59181616
15,15-dimethyl-19-[4-(10-phenylanthracen-9-yl)phenyl]-3-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaene
CID 130212177
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)phenyl]-1,3,5-triazine
CID 162712592
12-[4-[4-[10-(9,9-dimethyl-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaen-6-yl)anthracen-9-yl]phenyl]phenyl]-17,17-dimethyl-20-[10-(4-phenylphenyl)anthracen-9-yl]-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene
CID 130226413
N,N-bis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-5-amine;15,15-dimethyl-N,N-bis(4-phenylphenyl)-4-thiaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17,19,21,23,25,27-tridecaen-12-amine;12,12-dimethyl-9-phenyl-N,N-bis(4-phenylphenyl)-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-15-amine
CID 162129306
9,9-dimethyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 130189791

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-6-(10-phenylanthracen-9-yl)-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?
The IUPAC name of 9,9-dimethyl-6-(10-phenylanthracen-9-yl)-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene (CID 130212026) is 9,9-dimethyl-6-(10-phenylanthracen-9-yl)-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene.
What is the SMILES notation for 9,9-dimethyl-6-(10-phenylanthracen-9-yl)-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?
The canonical SMILES for 9,9-dimethyl-6-(10-phenylanthracen-9-yl)-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene is CC1(C)c2cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)ccc2-c2c1c1ccccc1c1c2sc2ccccc21.
What is the InChIKey of 9,9-dimethyl-6-(10-phenylanthracen-9-yl)-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?
The InChIKey is WRVAUIHHWXYYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30S/c1-45(2)37-26-28(40-31-18-8-6-16-29(31)39(27-14-4-3-5-15-27)30-17-7-9-19-32(30)40)24-25-35(37)42-43(45)34-21-11-10-20-33(34)41-36-22-12-13-23-38(36)46-44(41)42/h3-26H,1-2H3.
What are the key properties of 9,9-dimethyl-6-(10-phenylanthracen-9-yl)-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?
9,9-dimethyl-6-(10-phenylanthracen-9-yl)-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene has a molecular weight of 602.80 g/mol, XLogP of 13.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-6-(10-phenylanthracen-9-yl)-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 130212026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).