9,9-dimethyl-7-(10-phenyl-29-oxa-9-azaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.020,25]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20,22,24,26-tetradecaen-6-yl)fluorene-2-carbonitrile

C49H30N2O — CID 129119574

IUPAC9,9-dimethyl-7-(10-phenyl-29-oxa-9-azaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.020,25]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20,22,24,26-tetradecaen-6-yl)fluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3ccc4c(c3)nc(-c3ccccc3)c3c5ccccc5c5c(oc6ccc7ccccc7c65)c43)cc21
InChIInChI=1S/C49H30N2O/c1-49(2)39-24-28(27-50)16-20-34(39)35-21-17-31(25-40(35)49)32-18-22-38-41(26-32)51-47(30-11-4-3-5-12-30)44-36-14-8-9-15-37(36)45-43-33-13-7-6-10-29(33)19-23-42(43)52-48(45)46(38)44/h3-26H,1-2H3
InChIKeyNZJUTYXCJIBYJD-UHFFFAOYSA-N
MW662.79 g/mol
LogP13.11
Rot. Bonds2

About 9,9-dimethyl-7-(10-phenyl-29-oxa-9-azaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.020,25]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20,22,24,26-tetradecaen-6-yl)fluorene-2-carbonitrile

9,9-dimethyl-7-(10-phenyl-29-oxa-9-azaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.020,25]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20,22,24,26-tetradecaen-6-yl)fluorene-2-carbonitrile (PubChem CID 129119574) has the molecular formula C49H30N2O and a molecular weight of 662.79 g/mol. Its IUPAC name is 9,9-dimethyl-7-(10-phenyl-29-oxa-9-azaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.020,25]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20,22,24,26-tetradecaen-6-yl)fluorene-2-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-7-(10-phenyl-29-oxa-9-azaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.020,25]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20,22,24,26-tetradecaen-6-yl)fluorene-2-carbonitrile
PubChem CID129119574
Molecular FormulaC49H30N2O
Molecular Weight662.79 g/mol
Exact Mass662.24
IUPAC Name9,9-dimethyl-7-(10-phenyl-29-oxa-9-azaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.020,25]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20,22,24,26-tetradecaen-6-yl)fluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3ccc4c(c3)nc(-c3ccccc3)c3c5ccccc5c5c(oc6ccc7ccccc7c65)c43)cc21
InChIInChI=1S/C49H30N2O/c1-49(2)39-24-28(27-50)16-20-34(39)35-21-17-31(25-40(35)49)32-18-22-38-41(26-32)51-47(30-11-4-3-5-12-30)44-36-14-8-9-15-37(36)45-43-33-13-7-6-10-29(33)19-23-42(43)52-48(45)46(38)44/h3-26H,1-2H3
InChIKeyNZJUTYXCJIBYJD-UHFFFAOYSA-N
XLogP13.11
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.79
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9,9-dimethyl-7-(10-phenyl-29-oxa-9-azaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.020,25]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20,22,24,26-tetradecaen-6-yl)fluorene-2-carbonitrile with MolForge

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Related Compounds

9,9-dimethyl-7-[10-(14-phenyl-3-oxa-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)anthracen-9-yl]fluorene-2-carbonitrile
CID 129119472
9,9-dimethyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile
CID 129183031
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
7'-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 129024136
7'-(14-phenyl-3-oxa-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)-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 129119440
7-(7,14-dimethyl-6,13-diphenylquinolino[4,3-j]phenanthridin-3-yl)-9,9-diphenylfluorene-2-carbonitrile
CID 134595963
9,9-dimethyl-7-[3-(13-phenyl-12-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-18-yl)phenyl]fluorene-2-carbonitrile
CID 129182853
7-[6-(4-fluorophenyl)benzo[k]phenanthridin-9-yl]-9,9-dimethylfluorene-2-carbonitrile
CID 138605696
9,9-dimethyl-7-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaen-9-yl)anthracen-9-yl]fluorene-2-carbonitrile
CID 129183053
7-[6-(4-fluorophenyl)benzo[k]phenanthridin-8-yl]-9,9-dimethylfluorene-2-carbonitrile
CID 138605612
4-[N-(9,9-dimethyl-7-phenylfluoren-2-yl)-4-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)anilino]benzonitrile
CID 67964681
9,9-diphenyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile
CID 129183030

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-7-(10-phenyl-29-oxa-9-azaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.020,25]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20,22,24,26-tetradecaen-6-yl)fluorene-2-carbonitrile?
The IUPAC name of 9,9-dimethyl-7-(10-phenyl-29-oxa-9-azaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.020,25]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20,22,24,26-tetradecaen-6-yl)fluorene-2-carbonitrile (CID 129119574) is 9,9-dimethyl-7-(10-phenyl-29-oxa-9-azaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.020,25]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20,22,24,26-tetradecaen-6-yl)fluorene-2-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-7-(10-phenyl-29-oxa-9-azaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.020,25]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20,22,24,26-tetradecaen-6-yl)fluorene-2-carbonitrile?
The canonical SMILES for 9,9-dimethyl-7-(10-phenyl-29-oxa-9-azaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.020,25]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20,22,24,26-tetradecaen-6-yl)fluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3ccc4c(c3)nc(-c3ccccc3)c3c5ccccc5c5c(oc6ccc7ccccc7c65)c43)cc21.
What is the InChIKey of 9,9-dimethyl-7-(10-phenyl-29-oxa-9-azaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.020,25]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20,22,24,26-tetradecaen-6-yl)fluorene-2-carbonitrile?
The InChIKey is NZJUTYXCJIBYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2O/c1-49(2)39-24-28(27-50)16-20-34(39)35-21-17-31(25-40(35)49)32-18-22-38-41(26-32)51-47(30-11-4-3-5-12-30)44-36-14-8-9-15-37(36)45-43-33-13-7-6-10-29(33)19-23-42(43)52-48(45)46(38)44/h3-26H,1-2H3.
What are the key properties of 9,9-dimethyl-7-(10-phenyl-29-oxa-9-azaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.020,25]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20,22,24,26-tetradecaen-6-yl)fluorene-2-carbonitrile?
9,9-dimethyl-7-(10-phenyl-29-oxa-9-azaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.020,25]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20,22,24,26-tetradecaen-6-yl)fluorene-2-carbonitrile has a molecular weight of 662.79 g/mol, XLogP of 13.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-7-(10-phenyl-29-oxa-9-azaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.020,25]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20,22,24,26-tetradecaen-6-yl)fluorene-2-carbonitrile is sourced from PubChem (CID 129119574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).