1-[4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaen-12-yl)carbazol-9-yl]phenyl]-N-(methylideneamino)-1-phenylmethoxymethanamine

C47H36N4O — CID 145341047

IUPAC1-[4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaen-12-yl)carbazol-9-yl]phenyl]-N-(methylideneamino)-1-phenylmethoxymethanamine
SMILESC=NNC(OCc1ccccc1)c1ccc(-n2c3ccccc3c3cc(-n4c5c(c6c7ccccc7ccc64)C4C=CC=CC4C=C5)ccc32)cc1
InChIInChI=1S/C47H36N4O/c1-48-49-47(52-30-31-11-3-2-4-12-31)34-19-23-35(24-20-34)50-41-18-10-9-17-39(41)40-29-36(25-28-42(40)50)51-43-26-21-32-13-5-7-15-37(32)45(43)46-38-16-8-6-14-33(38)22-27-44(46)51/h2-29,32,37,47,49H,1,30H2
InChIKeyYRPJOWYQPDHKSG-UHFFFAOYSA-N
MW672.83 g/mol
LogP11.15
Rot. Bonds8

About 1-[4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaen-12-yl)carbazol-9-yl]phenyl]-N-(methylideneamino)-1-phenylmethoxymethanamine

1-[4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaen-12-yl)carbazol-9-yl]phenyl]-N-(methylideneamino)-1-phenylmethoxymethanamine (PubChem CID 145341047) has the molecular formula C47H36N4O and a molecular weight of 672.83 g/mol. Its IUPAC name is 1-[4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaen-12-yl)carbazol-9-yl]phenyl]-N-(methylideneamino)-1-phenylmethoxymethanamine.

Molecular Properties

Compound Name1-[4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaen-12-yl)carbazol-9-yl]phenyl]-N-(methylideneamino)-1-phenylmethoxymethanamine
PubChem CID145341047
Molecular FormulaC47H36N4O
Molecular Weight672.83 g/mol
Exact Mass672.29
IUPAC Name1-[4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaen-12-yl)carbazol-9-yl]phenyl]-N-(methylideneamino)-1-phenylmethoxymethanamine
SMILESC=NNC(OCc1ccccc1)c1ccc(-n2c3ccccc3c3cc(-n4c5c(c6c7ccccc7ccc64)C4C=CC=CC4C=C5)ccc32)cc1
InChIInChI=1S/C47H36N4O/c1-48-49-47(52-30-31-11-3-2-4-12-31)34-19-23-35(24-20-34)50-41-18-10-9-17-39(41)40-29-36(25-28-42(40)50)51-43-26-21-32-13-5-7-15-37(32)45(43)46-38-16-8-6-14-33(38)22-27-44(46)51/h2-29,32,37,47,49H,1,30H2
InChIKeyYRPJOWYQPDHKSG-UHFFFAOYSA-N
XLogP11.15
TPSA43.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 511.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaen-12-yl)carbazol-9-yl]phenyl]-N-(methylideneamino)-1-phenylmethoxymethanamine with MolForge

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Related Compounds

12-phenyl-15-(9-phenylcarbazol-3-yl)-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 122465510
19-methyl-12-[3-(3-methylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaene
CID 163605881
7-(5,5-dimethyl-4,6-diphenylcyclopenta[d]pyrimidin-2-yl)-10-(7-phenyl-4a,11c-dihydrobenzo[c]carbazol-10-yl)benzo[c]carbazole
CID 145381024
9-phenyl-14-(9-phenylcarbazol-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;prop-1-ene
CID 145334335
3-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-9-phenylcarbazole
CID 146337769
22,22,25,25-tetramethyl-14-phenyl-18-(9-phenylcarbazol-3-yl)-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene
CID 177086872
12,22-bis(9-phenylcarbazol-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-bis(4-phenylphenyl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene
CID 158927393
2-carbazol-9-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 118504684
3-carbazol-9-yl-9-phenylcarbazole;ethane
CID 145117169
11-(9-naphthalen-2-ylcarbazol-3-yl)-5-phenylindolo[3,2-b]carbazole
CID 149025135
12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 59103404
12-phenyl-16-(3-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 154589180

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaen-12-yl)carbazol-9-yl]phenyl]-N-(methylideneamino)-1-phenylmethoxymethanamine?
The IUPAC name of 1-[4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaen-12-yl)carbazol-9-yl]phenyl]-N-(methylideneamino)-1-phenylmethoxymethanamine (CID 145341047) is 1-[4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaen-12-yl)carbazol-9-yl]phenyl]-N-(methylideneamino)-1-phenylmethoxymethanamine.
What is the SMILES notation for 1-[4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaen-12-yl)carbazol-9-yl]phenyl]-N-(methylideneamino)-1-phenylmethoxymethanamine?
The canonical SMILES for 1-[4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaen-12-yl)carbazol-9-yl]phenyl]-N-(methylideneamino)-1-phenylmethoxymethanamine is C=NNC(OCc1ccccc1)c1ccc(-n2c3ccccc3c3cc(-n4c5c(c6c7ccccc7ccc64)C4C=CC=CC4C=C5)ccc32)cc1.
What is the InChIKey of 1-[4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaen-12-yl)carbazol-9-yl]phenyl]-N-(methylideneamino)-1-phenylmethoxymethanamine?
The InChIKey is YRPJOWYQPDHKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N4O/c1-48-49-47(52-30-31-11-3-2-4-12-31)34-19-23-35(24-20-34)50-41-18-10-9-17-39(41)40-29-36(25-28-42(40)50)51-43-26-21-32-13-5-7-15-37(32)45(43)46-38-16-8-6-14-33(38)22-27-44(46)51/h2-29,32,37,47,49H,1,30H2.
What are the key properties of 1-[4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaen-12-yl)carbazol-9-yl]phenyl]-N-(methylideneamino)-1-phenylmethoxymethanamine?
1-[4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaen-12-yl)carbazol-9-yl]phenyl]-N-(methylideneamino)-1-phenylmethoxymethanamine has a molecular weight of 672.83 g/mol, XLogP of 11.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaen-12-yl)carbazol-9-yl]phenyl]-N-(methylideneamino)-1-phenylmethoxymethanamine is sourced from PubChem (CID 145341047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).