12-[4-(9,9-dimethylxanthen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C41H29NO — CID 170042625

IUPAC12-[4-(9,9-dimethylxanthen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESCC1(C)c2ccccc2Oc2ccc(-c3ccc(-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)cc3)cc21
InChIInChI=1S/C41H29NO/c1-41(2)35-13-7-8-14-39(35)43-40-20-17-31(23-36(40)41)26-15-18-32(19-16-26)42-37-24-29-11-5-3-9-27(29)21-33(37)34-22-28-10-4-6-12-30(28)25-38(34)42/h3-25H,1-2H3
InChIKeyIVRLDPQAKNALSV-UHFFFAOYSA-N
MW551.69 g/mol
LogP11.19
Rot. Bonds2

About 12-[4-(9,9-dimethylxanthen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

12-[4-(9,9-dimethylxanthen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 170042625) has the molecular formula C41H29NO and a molecular weight of 551.69 g/mol. Its IUPAC name is 12-[4-(9,9-dimethylxanthen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

Compound Name12-[4-(9,9-dimethylxanthen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
PubChem CID170042625
Molecular FormulaC41H29NO
Molecular Weight551.69 g/mol
Exact Mass551.22
IUPAC Name12-[4-(9,9-dimethylxanthen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESCC1(C)c2ccccc2Oc2ccc(-c3ccc(-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)cc3)cc21
InChIInChI=1S/C41H29NO/c1-41(2)35-13-7-8-14-39(35)43-40-20-17-31(23-36(40)41)26-15-18-32(19-16-26)42-37-24-29-11-5-3-9-27(29)21-33(37)34-22-28-10-4-6-12-30(28)25-38(34)42/h3-25H,1-2H3
InChIKeyIVRLDPQAKNALSV-UHFFFAOYSA-N
XLogP11.19
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12-[4-(9,9-dimethylxanthen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene with MolForge

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Related Compounds

2-(9,9-dimethylxanthen-2-yl)-9,9-dimethylxanthene
CID 70935955
3-[3-(9,9-dimethylxanthen-2-yl)phenyl]-9-phenylcarbazole
CID 177126786
3-(9,9-dimethyl-7-phenylxanthen-2-yl)-9-phenylcarbazole
CID 70935948
N,N-bis[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-naphthalen-2-ylaniline
CID 90365679
N-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)aniline
CID 90365672
6-(9,9-dimethylxanthen-2-yl)-9-(4-methylphenyl)carbazole-3-carbonitrile
CID 121297434
12-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 170042206
4-(9,9-dimethylxanthen-2-yl)-N-[4-(9,9-dimethylxanthen-2-yl)phenyl]-N-[4-(2-naphthalen-1-ylphenyl)phenyl]aniline
CID 90365606
9,9-dimethyl-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylxanthene
CID 170017622
2-(9,9-dimethyl-7-phenylxanthen-2-yl)-9,9-dimethyl-7-phenylxanthene
CID 70935966
6-(9,9-dimethylxanthen-2-yl)-7-phenylbenzo[c]carbazole
CID 170042677
N-[4-(9,9-dimethylxanthen-2-yl)phenyl]-N-[4-[4-(N-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenylaniline
CID 90365627

Frequently Asked Questions

What is the IUPAC name of 12-[4-(9,9-dimethylxanthen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The IUPAC name of 12-[4-(9,9-dimethylxanthen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 170042625) is 12-[4-(9,9-dimethylxanthen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.
What is the SMILES notation for 12-[4-(9,9-dimethylxanthen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The canonical SMILES for 12-[4-(9,9-dimethylxanthen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is CC1(C)c2ccccc2Oc2ccc(-c3ccc(-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)cc3)cc21.
What is the InChIKey of 12-[4-(9,9-dimethylxanthen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The InChIKey is IVRLDPQAKNALSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29NO/c1-41(2)35-13-7-8-14-39(35)43-40-20-17-31(23-36(40)41)26-15-18-32(19-16-26)42-37-24-29-11-5-3-9-27(29)21-33(37)34-22-28-10-4-6-12-30(28)25-38(34)42/h3-25H,1-2H3.
What are the key properties of 12-[4-(9,9-dimethylxanthen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
12-[4-(9,9-dimethylxanthen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 551.69 g/mol, XLogP of 11.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(9,9-dimethylxanthen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 170042625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).