14-[10-(7-isocyano-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C49H30N2S — CID 140784201

IUPAC14-[10-(7-isocyano-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
SMILES[C-]#[N+]c1ccc2c(c1)C(C)(C)c1cc(-c3c4ccccc4c(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)c4ccccc34)ccc1-2
InChIInChI=1S/C49H30N2S/c1-49(2)40-26-28(20-22-30(40)31-23-21-29(50-3)27-41(31)49)44-33-13-4-6-15-35(33)45(36-16-7-5-14-34(36)44)47-39-25-24-37-32-12-9-11-19-43(32)52-48(37)46(39)38-17-8-10-18-42(38)51-47/h4-27H,1-2H3
InChIKeyKQWWGZCDBQSBQU-UHFFFAOYSA-N
MW678.86 g/mol
LogP14.25
Rot. Bonds2

About 14-[10-(7-isocyano-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

14-[10-(7-isocyano-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 140784201) has the molecular formula C49H30N2S and a molecular weight of 678.86 g/mol. Its IUPAC name is 14-[10-(7-isocyano-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

Compound Name14-[10-(7-isocyano-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
PubChem CID140784201
Molecular FormulaC49H30N2S
Molecular Weight678.86 g/mol
Exact Mass678.21
IUPAC Name14-[10-(7-isocyano-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
SMILES[C-]#[N+]c1ccc2c(c1)C(C)(C)c1cc(-c3c4ccccc4c(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)c4ccccc34)ccc1-2
InChIInChI=1S/C49H30N2S/c1-49(2)40-26-28(20-22-30(40)31-23-21-29(50-3)27-41(31)49)44-33-13-4-6-15-35(33)45(36-16-7-5-14-34(36)44)47-39-25-24-37-32-12-9-11-19-43(32)52-48(37)46(39)38-17-8-10-18-42(38)51-47/h4-27H,1-2H3
InChIKeyKQWWGZCDBQSBQU-UHFFFAOYSA-N
XLogP14.25
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.86
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-[10-(7-isocyano-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene 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

N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine
CID 129124364
18-[4-(9,9-dimethyl-7-pyridin-3-ylfluoren-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 129119586
9,9-dimethyl-7-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)fluorene-2-carbonitrile
CID 129119500
9,9-dimethyl-N-naphthalen-1-yl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine
CID 129123964
11-(9,9-dimethylfluoren-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513495
18-(6-isocyano-9-phenylcarbazol-3-yl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 140784200
18-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 140784193
N-(9,9-dimethylfluoren-2-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzofuran-3-amine
CID 129124250
N-dibenzothiophen-3-yl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzothiophen-3-amine;N-(9,9-dimethylfluoren-2-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzothiophen-3-amine;N-(9,9-diphenylfluoren-2-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzothiophen-3-amine
CID 160885065
4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 59758491
4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]dibenzothiophene
CID 59196128
9,9-dimethyl-6-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16,18,20,23-undecaene
CID 130226253

Frequently Asked Questions

What is the IUPAC name of 14-[10-(7-isocyano-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The IUPAC name of 14-[10-(7-isocyano-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 140784201) is 14-[10-(7-isocyano-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.
What is the SMILES notation for 14-[10-(7-isocyano-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The canonical SMILES for 14-[10-(7-isocyano-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is [C-]#[N+]c1ccc2c(c1)C(C)(C)c1cc(-c3c4ccccc4c(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)c4ccccc34)ccc1-2.
What is the InChIKey of 14-[10-(7-isocyano-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The InChIKey is KQWWGZCDBQSBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2S/c1-49(2)40-26-28(20-22-30(40)31-23-21-29(50-3)27-41(31)49)44-33-13-4-6-15-35(33)45(36-16-7-5-14-34(36)44)47-39-25-24-37-32-12-9-11-19-43(32)52-48(37)46(39)38-17-8-10-18-42(38)51-47/h4-27H,1-2H3.
What are the key properties of 14-[10-(7-isocyano-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
14-[10-(7-isocyano-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 678.86 g/mol, XLogP of 14.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[10-(7-isocyano-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 140784201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).